6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-formylphenyl)propanoate

C41H62O6 — CID 155300720

About 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-formylphenyl)propanoate

6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-formylphenyl)propanoate (PubChem CID 155300720) has the molecular formula C41H62O6 and a molecular weight of 650.94 g/mol. Its IUPAC name is 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-formylphenyl)propanoate.

Molecular Properties

• Compound Name: 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-formylphenyl)propanoate
• PubChem CID: 155300720
• Molecular Formula: C41H62O6
• Molecular Weight: 650.94 g/mol
• Exact Mass: 650.45
• IUPAC Name: 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-formylphenyl)propanoate
• SMILES: CC(C)(C)c1cc(CCC(=O)OCCCCCCOC(=O)CCc2cc(C(C)(C)C)c(C=O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C41H62O6/c1-38(2,3)31-23-28(24-32(30(31)27-42)39(4,5)6)17-19-35(43)46-21-15-13-14-16-22-47-36(44)20-18-29-25-33(40(7,8)9)37(45)34(26-29)41(10,11)12/h23-27,45H,13-22H2,1-12H3
• InChIKey: TXAAFBMGUZGZQF-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.94
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-formylphenyl)propanoate?

The IUPAC name of 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-formylphenyl)propanoate (CID 155300720) is 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-formylphenyl)propanoate.

What is the SMILES notation for 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-formylphenyl)propanoate?

The canonical SMILES for 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-formylphenyl)propanoate is CC(C)(C)c1cc(CCC(=O)OCCCCCCOC(=O)CCc2cc(C(C)(C)C)c(C=O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.

What is the InChIKey of 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-formylphenyl)propanoate?

The InChIKey is TXAAFBMGUZGZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62O6/c1-38(2,3)31-23-28(24-32(30(31)27-42)39(4,5)6)17-19-35(43)46-21-15-13-14-16-22-47-36(44)20-18-29-25-33(40(7,8)9)37(45)34(26-29)41(10,11)12/h23-27,45H,13-22H2,1-12H3.

What are the key properties of 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-formylphenyl)propanoate?

6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-formylphenyl)propanoate has a molecular weight of 650.94 g/mol, XLogP of 9.61, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-formylphenyl)propanoate is sourced from PubChem (CID 155300720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).